2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

C13H15N3O — CID 166276043

IUPAC2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(-c2cccc3c2OC(C)CN3)n[nH]1
InChIInChI=1S/C13H15N3O/c1-8-6-12(16-15-8)10-4-3-5-11-13(10)17-9(2)7-14-11/h3-6,9,14H,7H2,1-2H3,(H,15,16)
InChIKeyZPVBWNSYGAVDMG-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.58
Rot. Bonds1

About 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine

2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 166276043) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID166276043
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(-c2cccc3c2OC(C)CN3)n[nH]1
InChIInChI=1S/C13H15N3O/c1-8-6-12(16-15-8)10-4-3-5-11-13(10)17-9(2)7-14-11/h3-6,9,14H,7H2,1-2H3,(H,15,16)
InChIKeyZPVBWNSYGAVDMG-UHFFFAOYSA-N
XLogP2.58
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 166276043) is 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is Cc1cc(-c2cccc3c2OC(C)CN3)n[nH]1.
What is the InChIKey of 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is ZPVBWNSYGAVDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-6-12(16-15-8)10-4-3-5-11-13(10)17-9(2)7-14-11/h3-6,9,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine?
2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 229.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(5-methyl-1H-pyrazol-3-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 166276043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).